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Zmiana w wham-m dla pola Yi
author
Andrei Niadzvedtski
<nedved@sun1.chem.univ.gda.pl>
Mon, 3 Dec 2012 12:06:32 +0000
(13:06 +0100)
committer
Andrei Niadzvedtski
<nedved@sun1.chem.univ.gda.pl>
Mon, 3 Dec 2012 12:06:32 +0000
(13:06 +0100)
source/unres/src_MD-M/energy_p_new_barrier.F
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source/wham/src-M/CMakeLists.txt
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source/wham/src-M/COMMON.ALLPARM
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source/wham/src-M/parmread.F
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source/wham/src-M/store_parm.F
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diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
70e22f4
..
a0c2f84
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-5066,7
+5066,7
@@
C & dc_norm(3,i+nres)
y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
enddo
do j = 1,3
y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
enddo
do j = 1,3
- z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
+ z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
@@
-5280,9
+5280,9
@@
c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
dZZ_Ci(k)=0.0d0
do j=1,3
dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
dZZ_Ci(k)=0.0d0
do j=1,3
dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
- & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
- & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
enddo
dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
enddo
dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
@@
-7999,7
+7999,7
@@
c----------------------------------------------------------------------------
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
diff --git
a/source/wham/src-M/CMakeLists.txt
b/source/wham/src-M/CMakeLists.txt
index
184194c
..
cef1701
100644
(file)
--- a/
source/wham/src-M/CMakeLists.txt
+++ b/
source/wham/src-M/CMakeLists.txt
@@
-115,7
+115,17
@@
set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
# WHAM preprocesor flags
#=========================================
# WHAM preprocesor flags
#=========================================
-set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+if(UNRES_MD_FF STREQUAL "GAB" )
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
+
+#=========================================
+# Settings for E0LL2Y force field
+#=========================================
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ # set preprocesor flags
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
+endif(UNRES_MD_FF STREQUAL "GAB")
#=========================================
# System specific flags
#=========================================
# System specific flags
diff --git
a/source/wham/src-M/COMMON.ALLPARM
b/source/wham/src-M/COMMON.ALLPARM
index
a65a246
..
88b480f
100644
(file)
--- a/
source/wham/src-M/COMMON.ALLPARM
+++ b/
source/wham/src-M/COMMON.ALLPARM
@@
-20,7
+20,7
@@
& -maxthetyp1:maxthetyp1,2,max_parm),
& ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,2,max_parm),
& ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,
- & maxthetyp1,2,max_parm),
+ & -maxthetyp1:maxthetyp1,2,max_parm),
& eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,2,max_parm),
& eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,
& -maxthetyp1:maxthetyp1,2,max_parm),
@@
-83,7
+83,7
@@
& ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
& -maxtor:maxtor,2,max_parm),
& nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
& ntermd2_all(-maxtor:maxtor,-maxtor:maxtor,
& -maxtor:maxtor,2,max_parm),
& nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm),
- & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm),
+ & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm),
& ntheterm2_all(max_parm),ntheterm3_all(max_parm),
& nsingle_all(max_parm),ndouble_all(max_parm),
& nntheterm_all(max_parm),
& ntheterm2_all(max_parm),ntheterm3_all(max_parm),
& nsingle_all(max_parm),ndouble_all(max_parm),
& nntheterm_all(max_parm),
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
b2b64d5
..
84f725c
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-295,6
+295,7
@@
C
C Read the parameters of Utheta determined from ab initio surfaces
C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
C
C Read the parameters of Utheta determined from ab initio surfaces
C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
C
+ write (iout,*) "tu dochodze"
read (ithep,*) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
@@
-302,6
+303,7
@@
C
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
+ write (iout,*) "tu dochodze"
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
@@
-420,14
+422,14
@@
C
write (iout,'(//a,10x,a)') " l","a[l]"
write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
write (iout,'(i2,1pe15.5)')
write (iout,'(//a,10x,a)') " l","a[l]"
write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
write (iout,'(i2,1pe15.5)')
- & (l,aathet(l,i,j,k),l=1,ntheterm)
+ & (l,aathet(l,i,j,k,iblock),l=1,ntheterm)
do l=1,ntheterm2
write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
& "b",l,"c",l,"d",l,"e",l
do m=1,nsingle
write (iout,'(i2,4(1pe15.5))') m,
do l=1,ntheterm2
write (iout,'(//2h m,4(9x,a,3h[m,i1,1h]))')
& "b",l,"c",l,"d",l,"e",l
do m=1,nsingle
write (iout,'(i2,4(1pe15.5))') m,
- & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k,iblock),
- & ddthet(m,l,i,j,k),eethet(m,l,i,j,k,iblock)
+ & bbthet(m,l,i,j,k,iblock),ccthet(m,l,i,j,k,iblock),
+ & ddthet(m,l,i,j,k,iblock),eethet(m,l,i,j,k,iblock)
enddo
enddo
do l=1,ntheterm3
enddo
enddo
do l=1,ntheterm3
diff --git
a/source/wham/src-M/store_parm.F
b/source/wham/src-M/store_parm.F
index
fa9d1d7
..
8c44422
100644
(file)
--- a/
source/wham/src-M/store_parm.F
+++ b/
source/wham/src-M/store_parm.F
@@
-107,16
+107,16
@@
c Store bond angle parameters
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- if iblock.eq.1 then
+ if (iblock.eq.1) then
ffthet_all1(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all1(mm,m,l,i,j,k,iparm)=
ffthet_all1(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all1(mm,m,l,i,j,k,iparm)=
- &ggthet(mm,m,l,i,j,k)
+ &ggthet(mm,m,l,i,j,k,iblock)
else
ffthet_all2(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all2(mm,m,l,i,j,k,iparm)=
else
ffthet_all2(mm,m,l,i,j,k,iparm)=
& ffthet(mm,m,l,i,j,k,iblock)
ggthet_all2(mm,m,l,i,j,k,iparm)=
- &ggthet(mm,m,l,i,j,k)
+ &ggthet(mm,m,l,i,j,k,iblock)
endif
enddo
enddo
endif
enddo
enddo
@@
-378,7
+378,7
@@
c Restore bond angle parameters
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- if iblock.eq.1 then
+ if (iblock.eq.1) then
ffthet(mm,m,l,i,j,k,iblock)=
&ffthet_all1(mm,m,l,i,j,k,iparm)
ggthet(mm,m,l,i,j,k,iblock)=
ffthet(mm,m,l,i,j,k,iblock)=
&ffthet_all1(mm,m,l,i,j,k,iparm)
ggthet(mm,m,l,i,j,k,iblock)=